Metabolomics Python Packages

pyopenms

The codebase of the OpenMS project

182K 593 429

matchms

Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.

55K 256 79

nmdc-schema

National Microbiome Data Collaborative (NMDC) unified data model

7K 46 10

depthcharge-ms

A deep learning toolkit for mass spectrometry

5K 90 26

metbit

Metabolomics data analysis and visualization tools.

3K 2 0

pyopls

A Python 3 implementation of orthogonal projection to latent structures

2K 65 20

msi-recal

Cloud engine and platform for metabolite annotation for imaging mass spectrometry

2K 57 14

corems

Mass Spectrometry Framework for Small Molecules Analysis

2K 64 39

isocor

IsoCor: Isotope Correction for mass spectrometry labeling experiments

2K 24 9

metaspace2020

Cloud engine and platform for metabolite annotation for imaging mass spectrometry

2K 57 14

pygoslin

Python implementation for Goslin

1K 4 2

mbpls

(Multiblock) Partial Least Squares Regression for Python

1K 33 8

pymultiomics

Python toolbox for multi-omics data mapping and analysis

989 27 6

msbuddy

Molecular formula annotation for MS-based small molecule analysis.

979 33 6

ms-mint

Python library for large-scale targeted metabolomics.

963 23 4

mwtab

Parser for mwtab files from the Metabolomics Workbench

942 12 2

dimepy

Python package for the high-throughput nontargeted metabolite fingerprinting of nominal mass direct injection mass spectrometry.

932 9 3

dimet

Differential analysis of targeted Isotope-labeled Metabolomics data

917 5 2

find-mfs

A Python package for finding molecular formulae candidates which fit some given mass (+/- an error window). Uses Böcker & Lipták's highly efficient algorithm, as implemented in SIRIUS. This package also implements methods for filtering MF candidates by chemical rules, and simulated isotope envelopes.

837 5 1

ms-mint-app

Metabolomics Integrator Interactive Web-Application (Mint)

719 6 2